N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide

C25H37N3O5S — CID 142009642

IUPACN-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C3CCCN(SC4(C(=O)NO)CCOCC4)CC3)CC2)cc1
InChIInChI=1S/C25H37N3O5S/c1-32-22-6-4-21(5-7-22)23(29)27-14-8-20(9-15-27)19-3-2-13-28(16-10-19)34-25(24(30)26-31)11-17-33-18-12-25/h4-7,19-20,31H,2-3,8-18H2,1H3,(H,26,30)
InChIKeyXZJOKGWANBHKTA-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.35
Rot. Bonds6

About N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide

N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide (PubChem CID 142009642) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide
PubChem CID142009642
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC NameN-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C3CCCN(SC4(C(=O)NO)CCOCC4)CC3)CC2)cc1
InChIInChI=1S/C25H37N3O5S/c1-32-22-6-4-21(5-7-22)23(29)27-14-8-20(9-15-27)19-3-2-13-28(16-10-19)34-25(24(30)26-31)11-17-33-18-12-25/h4-7,19-20,31H,2-3,8-18H2,1H3,(H,26,30)
InChIKeyXZJOKGWANBHKTA-UHFFFAOYSA-N
XLogP3.35
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 54582543
4-[1-(4-methoxybenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921338
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
ethane;N-hydroxy-4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfanyloxane-4-carboxamide
CID 142009786
[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 120922370
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
4-(4-aminopiperidine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 119374457
[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155858088

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide (CID 142009642) is N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide is COc1ccc(C(=O)N2CCC(C3CCCN(SC4(C(=O)NO)CCOCC4)CC3)CC2)cc1.
What is the InChIKey of N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide?
The InChIKey is XZJOKGWANBHKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-32-22-6-4-21(5-7-22)23(29)27-14-8-20(9-15-27)19-3-2-13-28(16-10-19)34-25(24(30)26-31)11-17-33-18-12-25/h4-7,19-20,31H,2-3,8-18H2,1H3,(H,26,30).
What are the key properties of N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide?
N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide has a molecular weight of 491.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]azepan-1-yl]sulfanyloxane-4-carboxamide is sourced from PubChem (CID 142009642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).